Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces.

ABSTRACT: Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures in electrocatalytic applications. Recent experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters and even single gold adatoms on the BDD surfaces. We investigate the adsorption energy and kinetic stability of single gold atoms adsorbed onto an atomistic model of BDD surfaces by using density functional theory. The surface model is constructed using hybrid quantum mechanics/molecular mechanics embedding techniques and is based on an oxygen-terminated diamond (110) surface. We use the hybrid quantum mechanics/molecular mechanics method to ass

SUBMITTER: Chaudhuri S 

PROVIDER: S-EPMC10440818 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature